# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/baeb1eb4-6c3c-4b1b-87b2-336a76478eae/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Sr3AlO4F / I4/mcm (140) / materials id 15736](https://mdr.nims.go.jp/datasets/1a960a60-988d-4830-addc-4591fc2c9fac)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.360045105000000,     3.360045105000000,     5.574627250000000 ] # a  - [     3.360045105000000,    -3.360045105000000,     5.574627250000000 ] # b  - [     3.360045105000000,     3.360045105000000,    -5.574627250000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.208516150000000,  0.708516150000000,  0.212428400000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.503912250000000,  0.003912250000000,  0.212428400000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.791483850000000,  0.291483850000000,  0.787571600000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.003912250000000,  0.791483850000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.291483850000000,  0.503912250000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.996087750000000,  0.208516150000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.708516150000000,  0.496087750000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.496087750000000,  0.996087750000000,  0.787571600000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Al # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Sr # 13    coordinates: [  0.832543960000000,  0.332543960000000,  0.165087920000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.667456040000000,  0.832543960000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.332543960000000,  0.167456040000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.167456040000000,  0.667456040000000,  0.834912080000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.148807526201348,     0.089692095556703 ] # a*  - [     0.148807526201348,     0.000000000000000,     0.089692095556703 ] # b*  - [     0.148807526201348,     0.148807526201348,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.720090210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.720090210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.149254500000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.356214200000000,  0.856214200000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.856214200000000,  0.356214200000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.143785800000000,  0.643785800000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.643785800000000,  0.856214200000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.356214200000000,  0.143785800000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.856214200000000,  0.643785800000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.143785800000000,  0.356214200000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.643785800000000,  0.143785800000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.856214200000000,  0.356214200000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.356214200000000,  0.856214200000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.643785800000000,  0.143785800000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.143785800000000,  0.356214200000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.856214200000000,  0.643785800000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.356214200000000,  0.143785800000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.643785800000000,  0.856214200000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.143785800000000,  0.643785800000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: Al # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Sr # 25    coordinates: [  0.332543960000000,  0.832543960000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.832543960000000,  0.667456040000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.167456040000000,  0.332543960000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 28    coordinates: [  0.667456040000000,  0.167456040000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Sr # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 30  - symbol: Sr # 31    coordinates: [  0.832543960000000,  0.332543960000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 32    coordinates: [  0.332543960000000,  0.167456040000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 33    coordinates: [  0.667456040000000,  0.832543960000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 34    coordinates: [  0.167456040000000,  0.667456040000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Sr # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 30supercell:  lattice:  - [    13.440180420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.440180420000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.149254500000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.178107100000000,  0.428107100000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.678107100000000,  0.428107100000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.178107100000000,  0.928107100000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.678107100000000,  0.928107100000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.428107100000000,  0.178107100000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.928107100000000,  0.178107100000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.428107100000000,  0.678107100000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.928107100000000,  0.678107100000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.071892900000000,  0.321892900000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.571892900000000,  0.321892900000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.071892900000000,  0.821892900000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.571892900000000,  0.821892900000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.321892900000000,  0.428107100000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.821892900000000,  0.428107100000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.321892900000000,  0.928107100000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.821892900000000,  0.928107100000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.178107100000000,  0.071892900000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.678107100000000,  0.071892900000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.178107100000000,  0.571892900000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.678107100000000,  0.571892900000000,  0.147698050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.428107100000000,  0.321892900000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.928107100000000,  0.321892900000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.428107100000000,  0.821892900000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.928107100000000,  0.821892900000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.071892900000000,  0.178107100000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.571892900000000,  0.178107100000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.071892900000000,  0.678107100000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.571892900000000,  0.678107100000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.321892900000000,  0.071892900000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.821892900000000,  0.071892900000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.321892900000000,  0.571892900000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.821892900000000,  0.571892900000000,  0.352301950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.428107100000000,  0.178107100000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.928107100000000,  0.178107100000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.428107100000000,  0.678107100000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.928107100000000,  0.678107100000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.178107100000000,  0.428107100000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.678107100000000,  0.428107100000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.178107100000000,  0.928107100000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 40    coordinates: [  0.678107100000000,  0.928107100000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 41    coordinates: [  0.321892900000000,  0.071892900000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.821892900000000,  0.071892900000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.321892900000000,  0.571892900000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.821892900000000,  0.571892900000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.071892900000000,  0.178107100000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.571892900000000,  0.178107100000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.071892900000000,  0.678107100000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 48    coordinates: [  0.571892900000000,  0.678107100000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 49    coordinates: [  0.428107100000000,  0.321892900000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.928107100000000,  0.321892900000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.428107100000000,  0.821892900000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 52    coordinates: [  0.928107100000000,  0.821892900000000,  0.647698050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 53    coordinates: [  0.178107100000000,  0.071892900000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.678107100000000,  0.071892900000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 55    coordinates: [  0.178107100000000,  0.571892900000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 56    coordinates: [  0.678107100000000,  0.571892900000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 57    coordinates: [  0.321892900000000,  0.428107100000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.821892900000000,  0.428107100000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.321892900000000,  0.928107100000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 60    coordinates: [  0.821892900000000,  0.928107100000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 61    coordinates: [  0.071892900000000,  0.321892900000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.571892900000000,  0.321892900000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 63    coordinates: [  0.071892900000000,  0.821892900000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 64    coordinates: [  0.571892900000000,  0.821892900000000,  0.852301950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 69  - 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